CID 5080434

4-deoxyphloridzin

Structural Information

Molecular Formula
C21H24O9
SMILES
C1=CC=C(C=C1)CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O
InChI
InChI=1S/C21H24O9/c22-10-16-18(26)19(27)20(28)21(30-16)29-15-9-12(23)8-14(25)17(15)13(24)7-6-11-4-2-1-3-5-11/h1-5,8-9,16,18-23,25-28H,6-7,10H2
InChIKey
NLGUKXQDDTZCDG-UHFFFAOYSA-N
Compound name
1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-phenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

420.14203 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.14931 196.0
[M+Na]+ 443.13125 199.6
[M-H]- 419.13475 198.5
[M+NH4]+ 438.17585 200.2
[M+K]+ 459.10519 197.6
[M+H-H2O]+ 403.13929 187.2
[M+HCOO]- 465.14023 205.4
[M+CH3COO]- 479.15588 216.8
[M+Na-2H]- 441.11670 192.8
[M]+ 420.14148 195.0
[M]- 420.14258 195.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe